1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate

C77H110F3NO13 — CID 123914258

IUPAC1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1
InChIInChI=1S/C27H40O4.C20H32O2.C17H21NO6.C13H17F3O/c1-4-16(2)23(28)30-27-13-19-6-20(14-27)12-26(11-19,15-27)24(29)31-25(3)21-7-17-5-18(9-21)10-22(25)8-17;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h16-22H,4-15H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;9-10,12-13H,4-7H2,1-3H3;5-9,17H,4H2,1-3H3
InChIKeyQPNCXITVUDAUAU-UHFFFAOYSA-N
MW1314.71 g/mol
LogP16.91
Rot. Bonds21

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 123914258) has the molecular formula C77H110F3NO13 and a molecular weight of 1314.71 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate
PubChem CID123914258
Molecular FormulaC77H110F3NO13
Molecular Weight1314.71 g/mol
Exact Mass1313.79
IUPAC Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1
InChIInChI=1S/C27H40O4.C20H32O2.C17H21NO6.C13H17F3O/c1-4-16(2)23(28)30-27-13-19-6-20(14-27)12-26(11-19,15-27)24(29)31-25(3)21-7-17-5-18(9-21)10-22(25)8-17;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h16-22H,4-15H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;9-10,12-13H,4-7H2,1-3H3;5-9,17H,4H2,1-3H3
InChIKeyQPNCXITVUDAUAU-UHFFFAOYSA-N
XLogP16.91
TPSA193.98 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.71
LogP ≤ 516.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate (CID 123914258) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate?
The InChIKey is QPNCXITVUDAUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4.C20H32O2.C17H21NO6.C13H17F3O/c1-4-16(2)23(28)30-27-13-19-6-20(14-27)12-26(11-19,15-27)24(29)31-25(3)21-7-17-5-18(9-21)10-22(25)8-17;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h16-22H,4-15H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;9-10,12-13H,4-7H2,1-3H3;5-9,17H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate?
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 1314.71 g/mol, XLogP of 16.91, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 123914258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).